2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C34H42ClN3O4S — CID 132639818

IUPAC2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O4S/c1-5-31(34(40)36-28-14-7-6-8-15-28)37(22-27-13-9-10-16-30(27)35)33(39)23-38(32-17-11-12-25(3)26(32)4)43(41,42)29-20-18-24(2)19-21-29/h9-13,16-21,28,31H,5-8,14-15,22-23H2,1-4H3,(H,36,40)
InChIKeyVWUZROBAIBTTPS-UHFFFAOYSA-N
MW624.25 g/mol
LogP6.72
Rot. Bonds11

About 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 132639818) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID132639818
Molecular FormulaC34H42ClN3O4S
Molecular Weight624.25 g/mol
Exact Mass623.26
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H42ClN3O4S/c1-5-31(34(40)36-28-14-7-6-8-15-28)37(22-27-13-9-10-16-30(27)35)33(39)23-38(32-17-11-12-25(3)26(32)4)43(41,42)29-20-18-24(2)19-21-29/h9-13,16-21,28,31H,5-8,14-15,22-23H2,1-4H3,(H,36,40)
InChIKeyVWUZROBAIBTTPS-UHFFFAOYSA-N
XLogP6.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.25
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132639803
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100530792
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100532065
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100550638
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132624270
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585431
(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544542
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100551107
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052337
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591654
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125053510
(2R)-N-cyclopentyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125061815

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 132639818) is 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is VWUZROBAIBTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-5-31(34(40)36-28-14-7-6-8-15-28)37(22-27-13-9-10-16-30(27)35)33(39)23-38(32-17-11-12-25(3)26(32)4)43(41,42)29-20-18-24(2)19-21-29/h9-13,16-21,28,31H,5-8,14-15,22-23H2,1-4H3,(H,36,40).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 624.25 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132639818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).